Molecule Details

MAR-TRE-4f781e27-32 View Submission
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br
Molecular Properties
SMILES:
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br
MW: 349.01
Fraction sp3: 0.14
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 92.18
cLogP: 1.97
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.661

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(F)cc1Br

MAR-TRE-8190bb11-22
0.619

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.557

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Br)ccc1F

MAR-TRE-8190bb11-92
0.552

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.530

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(F)ccc1F

MAR-TRE-c317dd82-76
0.522

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(O)cc1

MAR-TRE-66ac689e-75
0.508

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.485

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COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.485

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-66ac689e-14
0.485

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CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-66ac689e-70
0.485

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Cl)cc(Cl)c1

MAR-TRE-be9ff7d2-65
0.477

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O=C(NC(C(=O)O)c1ccccc1Br)c1cncnc1

MAR-TRE-92684b97-50
0.426

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-86
0.420

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.414

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-74
0.411

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.403

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COC(=O)C(C)(NC(=O)c1cncnc1)c1cc(F)ccc1F

MAR-TRE-be9ff7d2-28
0.400

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-81
0.397

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CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-92684b97-26
0.394

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N#CC(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-92684b97-99
0.394

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O=C(O)c1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-17
0.389

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O=C(NC(CCO)c1ccccc1Br)c1cncnc1

MAR-TRE-4f781e27-91
0.389

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.370

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.370

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COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-58
0.368

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.364

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Cc1nc(C(C)(CC(=O)O)NC(=O)c2cncnc2)cs1

MAR-TRE-e82e6c98-11
0.360

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-799db12b-66
0.360

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.357

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.354

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CC(C)(C)c1nc(C(C)(C)NC(=O)c2cncnc2)no1

MAR-TRE-e82e6c98-15
0.352

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.352

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.350

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.348

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21

MAR-TRE-9d18ae8c-42
0.347

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.346

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CC(C(=O)O)c1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-25
0.342

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.338

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.338

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Cc1cc(=O)[nH]c(C(C)(C)NC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-39
0.338

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O=C(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cncnc1

MAR-TRE-4f781e27-87
0.338

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COc1ccc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-77
0.338

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.338

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.333

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COc1cc(Br)c(S(=O)(=O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-92
0.333

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.333

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.333

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COC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-9d18ae8c-72
0.333

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O=C(NC(C(=O)O)c1ccc(Cl)c(Br)c1)c1cncnc1

MAR-TRE-8190bb11-54
0.333

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CC(CO)C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-72
0.333

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.333

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.329

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CC(C)(NC(=O)c1cncnc1)c1nnc2n1CCCC2

MAR-TRE-799db12b-70
0.329

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.329

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.329

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.329

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.329

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.329

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.329

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.325

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O=C(NS(=O)(=O)c1c[nH]c2c(Br)cccc12)c1cncnc1

MAR-TRE-4f781e27-30
0.325

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.325

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Cc1c(C(=O)O)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-34
0.325

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.325

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O=C(NC(CCO)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-4f781e27-73
0.324

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O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1

MAR-TRE-92684b97-35
0.324

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Cc1oc(C)c(S(=O)(=O)NC(=O)c2cncnc2)c1C(=O)O

MAR-TRE-be9ff7d2-63
0.324

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.324

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.324

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.321

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.321

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COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.321

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.321

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.321

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O=C(NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-3
0.321

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.321

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.320

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.320

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O=C(O)Cc1ccccc1CS(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-73
0.320

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CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-21
0.320

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O=C(NS(=O)(=O)c1ccc(CO)c(Br)c1)c1cncnc1

MAR-TRE-4f781e27-62
0.320

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O=C(O)c1ccc(F)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-57
0.320

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.319

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.319

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.317

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.316

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(O)c(Br)c1

MAR-TRE-66ac689e-71
0.316

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-89
0.316

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O=C(NC(C(=O)O)c1cccc(Cl)c1Cl)c1cncnc1

MAR-TRE-799db12b-23
0.316

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O=C(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-53
0.316

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.315

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O=C(NC(Cc1c[nH]c2cccc(Br)c12)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-94
0.314

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.313

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.313

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.313

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.313

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.312

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.312

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.312

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 17:14:56 +0000